Biography
- BA (MA) Cantab, 1994
- PhD, MIT, 2001
Research
- Atomistic and first principles (ab initio) electronic structure simulation: density functional theory, quantum chemistry
- Molecular dynamics: multi-scale modelling, QM/MM
- Bayesian inference: reconstructing potential energy surfaces and free energy surfaces from noisy MD data
- Force field development: creating first principles interatomic potentials directly from quantum mechanical data
- Sampling, free energy calculations: global configurational sampling, adaptive exploration of phase space
Publications
Key publications:
- J. R. Kermode et al., Low-speed fracture instabilities in a brittle crystal, Nature 455, 1224-1227 (2008)
- Albert P. Bartók et al., Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons, Physical Review Letters 104 136403 (2010)
- Livia B. Pártay et al., Efficient Sampling of Atomic Configurational Spaces, Journal of Physical Chemistry B 114 10502 (2010)
